5-tert-butyl-N-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide

C17H19ClN4O — CID 44722262

IUPAC5-tert-butyl-N-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide
SMILESCC(C)(C)c1cc(C(=O)N/N=C/C(Cl)=C/c2ccccc2)n[nH]1
InChIInChI=1S/C17H19ClN4O/c1-17(2,3)15-10-14(20-21-15)16(23)22-19-11-13(18)9-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,21)(H,22,23)/b13-9-,19-11+
InChIKeyMYHXDAGQCCCNLJ-FKDPSPLQSA-N
MW330.82 g/mol
LogP3.70
Rot. Bonds4

About 5-tert-butyl-N-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide

5-tert-butyl-N-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide (PubChem CID 44722262) has the molecular formula C17H19ClN4O and a molecular weight of 330.82 g/mol. Its IUPAC name is 5-tert-butyl-N-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide
PubChem CID44722262
Molecular FormulaC17H19ClN4O
Molecular Weight330.82 g/mol
Exact Mass330.12
IUPAC Name5-tert-butyl-N-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide
SMILESCC(C)(C)c1cc(C(=O)N/N=C/C(Cl)=C/c2ccccc2)n[nH]1
InChIInChI=1S/C17H19ClN4O/c1-17(2,3)15-10-14(20-21-15)16(23)22-19-11-13(18)9-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,21)(H,22,23)/b13-9-,19-11+
InChIKeyMYHXDAGQCCCNLJ-FKDPSPLQSA-N
XLogP3.70
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-tert-butyl-N-[(2-chlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 760685
5-tert-butyl-N-[(Z)-(4-tert-butylphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 5405278
5-tert-butyl-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 135909108
5-tert-butyl-N-[(E)-(2,6-dichlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
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5-tert-butyl-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-1H-pyrazole-3-carboxamide
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5-tert-butyl-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-3-carboxamide
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N-[[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-5-phenyl-1,2-oxazole-3-carboxamide
CID 129432016
5-tert-butyl-N-[[4-(trifluoromethyl)phenyl]methylideneamino]-1H-pyrazole-3-carboxamide
CID 2042115
N-[(2-chloro-3-phenylprop-2-enylidene)amino]-4-fluorobenzamide
CID 3883707
N-[(2-chloro-3-phenylprop-2-enylidene)amino]-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide
CID 4139061
N-[(2-chloro-3-phenylprop-2-enylidene)amino]-2-hydroxybenzamide
CID 4587352
N-[(Z)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-1H-pyrrole-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide (CID 44722262) is 5-tert-butyl-N-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide is CC(C)(C)c1cc(C(=O)N/N=C/C(Cl)=C/c2ccccc2)n[nH]1.
What is the InChIKey of 5-tert-butyl-N-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide?
The InChIKey is MYHXDAGQCCCNLJ-FKDPSPLQSA-N. The full InChI is InChI=1S/C17H19ClN4O/c1-17(2,3)15-10-14(20-21-15)16(23)22-19-11-13(18)9-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,21)(H,22,23)/b13-9-,19-11+.
What are the key properties of 5-tert-butyl-N-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide?
5-tert-butyl-N-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide has a molecular weight of 330.82 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 44722262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).